ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate

C12H15N3O5 — CID 106955362

IUPACethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCC(=O)NC(N)=O
InChIInChI=1S/C12H15N3O5/c1-2-19-11(17)8-4-3-7(13)5-9(8)20-6-10(16)15-12(14)18/h3-5H,2,6,13H2,1H3,(H3,14,15,16,18)
InChIKeyZIKQFNCDHXXUGS-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.02
Rot. Bonds5

About ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate

ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate (PubChem CID 106955362) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate
PubChem CID106955362
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Nameethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCC(=O)NC(N)=O
InChIInChI=1S/C12H15N3O5/c1-2-19-11(17)8-4-3-7(13)5-9(8)20-6-10(16)15-12(14)18/h3-5H,2,6,13H2,1H3,(H3,14,15,16,18)
InChIKeyZIKQFNCDHXXUGS-UHFFFAOYSA-N
XLogP0.02
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
1-(4-amino-2-ethoxyphenyl)ethanone
CID 53402816
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
4-amino-2-[2-(butylamino)-2-oxoethoxy]benzamide
CID 106955557
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
ethyl 4-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 106955208
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate (CID 106955362) is ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(N)cc1OCC(=O)NC(N)=O.
What is the InChIKey of ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate?
The InChIKey is ZIKQFNCDHXXUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-19-11(17)8-4-3-7(13)5-9(8)20-6-10(16)15-12(14)18/h3-5H,2,6,13H2,1H3,(H3,14,15,16,18).
What are the key properties of ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate?
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate has a molecular weight of 281.27 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 106955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).